| Chain sequence(s) |
A: ATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFYTWTRDSGLVLKTLVDLFRNGDTSLLSTIENYISAQAIVQGISNPSGDLSSGAGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSTATDIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSAFATAVGSSCSWCDSQAPEILCYLQSFWTGSFILANFDSSRSGKDANTLLGSIHTFDPEAACDDSTFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAVAVGRYPEDTYYNGNPWFLCTLAAAEQLYDALYQWDKQGSLEVTDVSLDFFKALYSDAATGTYSSSSSTYSSIVDAVKTFADGFVSIVETHAASNGSMSEQYDKSDGEQLSARDLTWSYAALLTANNRRNSVVPASWGETSASSVPGTCAATSAIGTYSSVTVTSWP
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:08)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/daae946d12796b8/tmp/folded.pdb (00:03:08)
[INFO] Main: Simulation completed successfully. (00:05:16)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 25 | A | A | -0.2923 | |
| 26 | T | A | -0.4160 | |
| 27 | L | A | -0.7257 | |
| 28 | D | A | -1.6143 | |
| 29 | S | A | -1.0770 | |
| 30 | W | A | -0.8629 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -1.2088 | |
| 33 | N | A | -1.2755 | |
| 34 | E | A | -0.7125 | |
| 35 | A | A | 0.0000 | |
| 36 | T | A | 0.0578 | |
| 37 | V | A | 0.9978 | |
| 38 | A | A | 0.0000 | |
| 39 | R | A | 0.0401 | |
| 40 | T | A | 0.2141 | |
| 41 | A | A | 0.0861 | |
| 42 | I | A | 0.0000 | |
| 43 | L | A | -0.2651 | |
| 44 | N | A | -0.6865 | |
| 45 | N | A | 0.0000 | |
| 46 | I | A | 0.0000 | |
| 47 | G | A | 0.0000 | |
| 48 | A | A | -1.5103 | |
| 49 | D | A | -2.1258 | |
| 50 | G | A | -1.1193 | |
| 51 | A | A | -0.2387 | |
| 52 | W | A | 0.5424 | |
| 53 | V | A | 0.0000 | |
| 54 | S | A | -0.8686 | |
| 55 | G | A | -1.5335 | |
| 56 | A | A | 0.0000 | |
| 57 | D | A | -2.1215 | |
| 58 | S | A | -1.4199 | |
| 59 | G | A | 0.0000 | |
| 60 | I | A | -0.3578 | |
| 61 | V | A | 0.0000 | |
| 62 | V | A | 0.0000 | |
| 63 | A | A | 0.2177 | |
| 64 | S | A | 0.0000 | |
| 65 | P | A | -0.5503 | |
| 66 | S | A | 0.0000 | |
| 67 | T | A | -1.7133 | |
| 68 | D | A | -3.0905 | |
| 69 | N | A | -2.8849 | |
| 70 | P | A | -2.2006 | |
| 71 | D | A | -2.5647 | |
| 72 | Y | A | -1.0721 | |
| 73 | F | A | -0.6282 | |
| 74 | Y | A | -0.0205 | |
| 75 | T | A | 0.3081 | |
| 76 | W | A | 0.0000 | |
| 77 | T | A | 0.0000 | |
| 78 | R | A | 0.0000 | |
| 79 | D | A | -0.1795 | |
| 80 | S | A | 0.0000 | |
| 81 | G | A | 0.0000 | |
| 82 | L | A | 0.0000 | |
| 83 | V | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | K | A | -0.2620 | |
| 86 | T | A | -0.1470 | |
| 87 | L | A | 0.0000 | |
| 88 | V | A | 0.0000 | |
| 89 | D | A | -0.7330 | |
| 90 | L | A | -0.7315 | |
| 91 | F | A | 0.0000 | |
| 92 | R | A | -1.3981 | |
| 93 | N | A | -1.5964 | |
| 94 | G | A | -1.4487 | |
| 95 | D | A | -1.0168 | |
| 96 | T | A | -0.6540 | |
| 97 | S | A | -0.3628 | |
| 98 | L | A | 0.0000 | |
| 99 | L | A | -0.2832 | |
| 100 | S | A | -0.5702 | |
| 101 | T | A | -0.4466 | |
| 102 | I | A | 0.0000 | |
| 103 | E | A | -1.0901 | |
| 104 | N | A | -1.1578 | |
| 105 | Y | A | 0.0000 | |
| 106 | I | A | 0.0000 | |
| 107 | S | A | 0.1988 | |
| 108 | A | A | 0.0000 | |
| 109 | Q | A | 0.0000 | |
| 110 | A | A | 0.0000 | |
| 111 | I | A | 2.2444 | |
| 112 | V | A | 1.4246 | |
| 113 | Q | A | 0.0000 | |
| 114 | G | A | 1.1878 | |
| 115 | I | A | 1.9827 | |
| 116 | S | A | 0.4211 | |
| 117 | N | A | 0.0185 | |
| 118 | P | A | -0.4078 | |
| 119 | S | A | -0.4643 | |
| 120 | G | A | -0.3900 | |
| 121 | D | A | -0.4834 | |
| 122 | L | A | -0.0874 | |
| 123 | S | A | -0.3184 | |
| 124 | S | A | -0.4914 | |
| 125 | G | A | -0.3101 | |
| 126 | A | A | -0.3869 | |
| 127 | G | A | 0.0000 | |
| 128 | L | A | 0.0000 | |
| 129 | G | A | 0.0000 | |
| 130 | E | A | 0.0000 | |
| 131 | P | A | 0.0000 | |
| 132 | K | A | -0.0051 | |
| 133 | F | A | 0.1430 | |
| 134 | N | A | -0.6833 | |
| 135 | V | A | -1.3508 | |
| 136 | D | A | -2.6482 | |
| 137 | E | A | -2.7336 | |
| 138 | T | A | -1.3290 | |
| 139 | A | A | -0.6315 | |
| 140 | Y | A | 0.0910 | |
| 141 | T | A | -0.0318 | |
| 142 | G | A | -0.2199 | |
| 143 | S | A | -0.2441 | |
| 144 | W | A | -0.1772 | |
| 145 | G | A | -0.7260 | |
| 146 | R | A | -0.6030 | |
| 147 | P | A | -0.4176 | |
| 148 | Q | A | 0.0000 | |
| 149 | R | A | 0.0000 | |
| 150 | D | A | 0.0000 | |
| 151 | G | A | 0.0000 | |
| 152 | P | A | 0.0000 | |
| 153 | A | A | 0.0000 | |
| 154 | L | A | 0.0000 | |
| 155 | R | A | 0.0000 | |
| 156 | A | A | 0.0000 | |
| 157 | T | A | 0.0000 | |
| 158 | A | A | 0.0000 | |
| 159 | M | A | 0.0000 | |
| 160 | I | A | 0.0000 | |
| 161 | G | A | -0.5176 | |
| 162 | F | A | 0.0000 | |
| 163 | G | A | 0.0000 | |
| 164 | Q | A | -1.3037 | |
| 165 | W | A | -1.1282 | |
| 166 | L | A | 0.0000 | |
| 167 | L | A | -0.9676 | |
| 168 | D | A | -2.2399 | |
| 169 | N | A | -1.7790 | |
| 170 | G | A | -1.0359 | |
| 171 | Y | A | -0.0181 | |
| 172 | T | A | -0.4891 | |
| 173 | S | A | -0.4478 | |
| 174 | T | A | 0.0000 | |
| 175 | A | A | 0.0000 | |
| 176 | T | A | -0.7435 | |
| 177 | D | A | -1.7159 | |
| 178 | I | A | -0.4828 | |
| 179 | V | A | 0.0000 | |
| 180 | W | A | 0.0000 | |
| 181 | P | A | -0.4381 | |
| 182 | L | A | 0.0000 | |
| 183 | V | A | 0.0000 | |
| 184 | R | A | -0.3206 | |
| 185 | N | A | 0.0000 | |
| 186 | D | A | 0.0000 | |
| 187 | L | A | 0.0000 | |
| 188 | S | A | 0.0000 | |
| 189 | Y | A | 0.0000 | |
| 190 | V | A | 0.0000 | |
| 191 | A | A | 0.0000 | |
| 192 | Q | A | 0.3104 | |
| 193 | Y | A | -0.0506 | |
| 194 | W | A | 0.0000 | |
| 195 | N | A | -0.9868 | |
| 196 | Q | A | -1.1644 | |
| 197 | T | A | -0.8632 | |
| 198 | G | A | 0.0000 | |
| 199 | Y | A | 0.0000 | |
| 200 | D | A | 0.0000 | |
| 201 | L | A | 0.0000 | |
| 202 | W | A | 0.0000 | |
| 203 | E | A | -1.3417 | |
| 204 | E | A | -2.1567 | |
| 205 | V | A | -1.6373 | |
| 206 | N | A | -1.8724 | |
| 207 | G | A | 0.0000 | |
| 208 | S | A | 0.0000 | |
| 209 | S | A | 0.0000 | |
| 210 | F | A | 0.0000 | |
| 211 | F | A | 0.0000 | |
| 212 | T | A | 0.0000 | |
| 213 | I | A | 0.0000 | |
| 214 | A | A | 0.0000 | |
| 215 | V | A | 0.0000 | |
| 216 | Q | A | 0.0000 | |
| 217 | H | A | 0.0000 | |
| 218 | R | A | 0.0000 | |
| 219 | A | A | 0.0000 | |
| 220 | L | A | 0.0000 | |
| 221 | V | A | -0.3534 | |
| 222 | E | A | -0.3050 | |
| 223 | G | A | 0.0000 | |
| 224 | S | A | -0.4937 | |
| 225 | A | A | -0.3666 | |
| 226 | F | A | 0.0000 | |
| 227 | A | A | 0.0000 | |
| 228 | T | A | -0.2348 | |
| 229 | A | A | -0.1388 | |
| 230 | V | A | -0.3042 | |
| 231 | G | A | -0.4927 | |
| 232 | S | A | -0.4636 | |
| 233 | S | A | -0.6253 | |
| 234 | C | A | 0.0000 | |
| 235 | S | A | -0.5828 | |
| 236 | W | A | -0.1013 | |
| 237 | C | A | 0.0000 | |
| 238 | D | A | -1.9258 | |
| 239 | S | A | -0.9042 | |
| 240 | Q | A | 0.0000 | |
| 241 | A | A | 0.0000 | |
| 242 | P | A | -0.4483 | |
| 243 | E | A | -0.4974 | |
| 244 | I | A | 0.0000 | |
| 245 | L | A | 0.0000 | |
| 246 | C | A | 0.0000 | |
| 247 | Y | A | 0.1678 | |
| 248 | L | A | 0.0000 | |
| 249 | Q | A | -0.0997 | |
| 250 | S | A | 0.0422 | |
| 251 | F | A | 0.0000 | |
| 252 | W | A | 0.0942 | |
| 253 | T | A | -0.0754 | |
| 254 | G | A | -0.3459 | |
| 255 | S | A | -0.4593 | |
| 256 | F | A | 0.0223 | |
| 257 | I | A | 0.0000 | |
| 258 | L | A | 0.4142 | |
| 259 | A | A | 0.0000 | |
| 260 | N | A | 0.0000 | |
| 261 | F | A | -0.5421 | |
| 262 | D | A | -1.7693 | |
| 263 | S | A | -1.1232 | |
| 264 | S | A | -0.9277 | |
| 265 | R | A | -0.8459 | |
| 266 | S | A | -0.5022 | |
| 267 | G | A | 0.0000 | |
| 268 | K | A | -0.3143 | |
| 269 | D | A | 0.0000 | |
| 270 | A | A | 0.0000 | |
| 271 | N | A | 0.0000 | |
| 272 | T | A | 0.0000 | |
| 273 | L | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | G | A | 0.0000 | |
| 276 | S | A | 0.0000 | |
| 277 | I | A | 0.0000 | |
| 278 | H | A | -0.1812 | |
| 279 | T | A | 0.0000 | |
| 280 | F | A | 0.0000 | |
| 281 | D | A | 0.0000 | |
| 282 | P | A | 0.0000 | |
| 283 | E | A | -2.5944 | |
| 284 | A | A | -1.5622 | |
| 285 | A | A | -1.5052 | |
| 286 | C | A | -1.6420 | |
| 287 | D | A | -2.2183 | |
| 288 | D | A | -1.5838 | |
| 289 | S | A | -0.7873 | |
| 290 | T | A | 0.0000 | |
| 291 | F | A | 0.0000 | |
| 292 | Q | A | 0.0000 | |
| 293 | P | A | 0.0000 | |
| 294 | C | A | 0.0000 | |
| 295 | S | A | 0.0000 | |
| 296 | P | A | -1.0288 | |
| 297 | R | A | -0.5849 | |
| 298 | A | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | A | A | 0.0000 | |
| 301 | N | A | 0.0000 | |
| 302 | H | A | 0.0000 | |
| 303 | K | A | -1.2691 | |
| 304 | E | A | -1.5056 | |
| 305 | V | A | 0.0000 | |
| 306 | V | A | 0.0000 | |
| 307 | D | A | -1.8569 | |
| 308 | S | A | -0.9238 | |
| 309 | F | A | 0.0000 | |
| 310 | R | A | -1.1450 | |
| 311 | S | A | -0.2830 | |
| 312 | I | A | 0.8845 | |
| 313 | Y | A | 0.0000 | |
| 314 | T | A | -0.8397 | |
| 315 | L | A | -0.8254 | |
| 316 | N | A | 0.0000 | |
| 317 | D | A | -1.7259 | |
| 318 | G | A | -1.2755 | |
| 319 | L | A | -1.1629 | |
| 320 | S | A | -1.6142 | |
| 321 | D | A | -2.3927 | |
| 322 | S | A | -1.6764 | |
| 323 | E | A | -1.7802 | |
| 324 | A | A | -0.8776 | |
| 325 | V | A | 0.0000 | |
| 326 | A | A | 0.0000 | |
| 327 | V | A | 0.0000 | |
| 328 | G | A | 0.0000 | |
| 329 | R | A | 0.0000 | |
| 330 | Y | A | 0.0000 | |
| 331 | P | A | -0.3507 | |
| 332 | E | A | -1.1569 | |
| 333 | D | A | 0.0000 | |
| 334 | T | A | -0.2518 | |
| 335 | Y | A | 0.4445 | |
| 336 | Y | A | 0.6574 | |
| 337 | N | A | -0.7496 | |
| 338 | G | A | 0.0000 | |
| 339 | N | A | 0.0000 | |
| 340 | P | A | 0.0000 | |
| 341 | W | A | -0.0731 | |
| 342 | F | A | 0.0000 | |
| 343 | L | A | 0.0000 | |
| 344 | C | A | 0.0000 | |
| 345 | T | A | 0.0000 | |
| 346 | L | A | 0.0000 | |
| 347 | A | A | 0.0000 | |
| 348 | A | A | 0.0000 | |
| 349 | A | A | 0.0000 | |
| 350 | E | A | 0.0000 | |
| 351 | Q | A | 0.0000 | |
| 352 | L | A | 0.0000 | |
| 353 | Y | A | 0.0000 | |
| 354 | D | A | 0.0000 | |
| 355 | A | A | 0.0000 | |
| 356 | L | A | -0.6124 | |
| 357 | Y | A | -0.9833 | |
| 358 | Q | A | 0.0000 | |
| 359 | W | A | 0.0000 | |
| 360 | D | A | -2.8887 | |
| 361 | K | A | -3.1470 | |
| 362 | Q | A | -2.7289 | |
| 363 | G | A | -1.8108 | |
| 364 | S | A | -1.4751 | |
| 365 | L | A | 0.0000 | |
| 366 | E | A | -1.8898 | |
| 367 | V | A | 0.0000 | |
| 368 | T | A | -1.3316 | |
| 369 | D | A | -1.9587 | |
| 370 | V | A | -0.8618 | |
| 371 | S | A | 0.0000 | |
| 372 | L | A | -1.5658 | |
| 373 | D | A | -2.0380 | |
| 374 | F | A | 0.0000 | |
| 375 | F | A | 0.0000 | |
| 376 | K | A | -2.6126 | |
| 377 | A | A | -2.0129 | |
| 378 | L | A | 0.0000 | |
| 379 | Y | A | -1.3481 | |
| 380 | S | A | -1.6309 | |
| 381 | D | A | -2.1388 | |
| 382 | A | A | 0.0000 | |
| 383 | A | A | -1.1041 | |
| 384 | T | A | -0.7149 | |
| 385 | G | A | -0.8169 | |
| 386 | T | A | -0.7707 | |
| 387 | Y | A | -0.5126 | |
| 388 | S | A | -0.6894 | |
| 389 | S | A | -1.0442 | |
| 390 | S | A | -0.4311 | |
| 391 | S | A | -0.3632 | |
| 392 | S | A | -0.3490 | |
| 393 | T | A | -0.4276 | |
| 394 | Y | A | 0.0000 | |
| 395 | S | A | -0.7261 | |
| 396 | S | A | -0.8257 | |
| 397 | I | A | 0.0000 | |
| 398 | V | A | -0.9992 | |
| 399 | D | A | -1.8685 | |
| 400 | A | A | -0.9670 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -1.2593 | |
| 403 | T | A | -1.1013 | |
| 404 | F | A | 0.0000 | |
| 405 | A | A | 0.0000 | |
| 406 | D | A | -0.6547 | |
| 407 | G | A | -0.5668 | |
| 408 | F | A | 0.0000 | |
| 409 | V | A | 0.0000 | |
| 410 | S | A | -0.4293 | |
| 411 | I | A | -0.0905 | |
| 412 | V | A | 0.0000 | |
| 413 | E | A | -0.6403 | |
| 414 | T | A | -0.5687 | |
| 415 | H | A | -1.2131 | |
| 416 | A | A | -0.9024 | |
| 417 | A | A | -1.0779 | |
| 418 | S | A | -0.8972 | |
| 419 | N | A | -1.4552 | |
| 420 | G | A | -1.0513 | |
| 421 | S | A | -1.0482 | |
| 422 | M | A | 0.0000 | |
| 423 | S | A | -1.2076 | |
| 424 | E | A | -0.6304 | |
| 425 | Q | A | 0.0000 | |
| 426 | Y | A | 0.0000 | |
| 427 | D | A | -1.7345 | |
| 428 | K | A | -1.2881 | |
| 429 | S | A | -1.7206 | |
| 430 | D | A | -2.5946 | |
| 431 | G | A | 0.0000 | |
| 432 | E | A | -2.7391 | |
| 433 | Q | A | -1.7858 | |
| 434 | L | A | -0.6778 | |
| 435 | S | A | -0.8757 | |
| 436 | A | A | -1.7954 | |
| 437 | R | A | -2.3567 | |
| 438 | D | A | -1.4441 | |
| 439 | L | A | 0.0000 | |
| 440 | T | A | 0.0000 | |
| 441 | W | A | 0.0384 | |
| 442 | S | A | 0.0000 | |
| 443 | Y | A | 0.0000 | |
| 444 | A | A | 0.0000 | |
| 445 | A | A | 0.0000 | |
| 446 | L | A | 0.0000 | |
| 447 | L | A | 0.0000 | |
| 448 | T | A | -0.2277 | |
| 449 | A | A | 0.0000 | |
| 450 | N | A | -0.9413 | |
| 451 | N | A | -0.6789 | |
| 452 | R | A | -0.5910 | |
| 453 | R | A | -1.2529 | |
| 454 | N | A | -1.4119 | |
| 455 | S | A | -0.3835 | |
| 456 | V | A | 0.3654 | |
| 457 | V | A | 0.2798 | |
| 458 | P | A | -0.0354 | |
| 459 | A | A | -0.4451 | |
| 460 | S | A | -0.5426 | |
| 461 | W | A | 0.0000 | |
| 462 | G | A | -0.3171 | |
| 463 | E | A | -0.6152 | |
| 464 | T | A | -0.5622 | |
| 465 | S | A | -0.3812 | |
| 466 | A | A | -0.4183 | |
| 467 | S | A | -0.2108 | |
| 468 | S | A | -0.0687 | |
| 469 | V | A | 0.3997 | |
| 470 | P | A | 0.0365 | |
| 471 | G | A | -0.2665 | |
| 472 | T | A | 0.0452 | |
| 473 | C | A | 0.4344 | |
| 474 | A | A | 0.1669 | |
| 475 | A | A | -0.1428 | |
| 476 | T | A | -0.2041 | |
| 477 | S | A | 0.0295 | |
| 478 | A | A | 0.6558 | |
| 479 | I | A | 1.9281 | |
| 480 | G | A | 0.8700 | |
| 481 | T | A | 0.4242 | |
| 482 | Y | A | 0.1440 | |
| 483 | S | A | -0.0209 | |
| 484 | S | A | -0.1098 | |
| 485 | V | A | 0.6761 | |
| 486 | T | A | 0.8520 | |
| 487 | V | A | 1.5219 | |
| 488 | T | A | 0.4902 | |
| 489 | S | A | 0.0917 | |
| 490 | W | A | -0.0646 | |
| 491 | P | A | -0.3283 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.1353 | 3.3332 | View | CSV | PDB |
| 4.5 | -0.1985 | 3.2778 | View | CSV | PDB |
| 5.0 | -0.2743 | 3.2174 | View | CSV | PDB |
| 5.5 | -0.3552 | 3.1552 | View | CSV | PDB |
| 6.0 | -0.4345 | 3.0925 | View | CSV | PDB |
| 6.5 | -0.5072 | 3.0326 | View | CSV | PDB |
| 7.0 | -0.5706 | 3.0326 | View | CSV | PDB |
| 7.5 | -0.626 | 3.0326 | View | CSV | PDB |
| 8.0 | -0.6744 | 3.0326 | View | CSV | PDB |
| 8.5 | -0.7138 | 3.0326 | View | CSV | PDB |
| 9.0 | -0.7396 | 3.0326 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine